Exploring Quantum Chemistry Using Python

2-0-4 units · Undergraduate

Introduces the Python coding language through interactive lectures in order to develop computational thinking and build upon the concepts covered in 5.611 and 5.612 with the end goal of performing quantum chemical calculations. Quantum mechanical topics covered include tunneling, rotational spectroscopy, vibrational spectroscopy, and Hartree-Fock methods of quantum chemistry. Computational topics covered include concepts of modeling, coding, and evaluating results, data visualization, and fundamental concepts of computation such as Fourier analysis, linear algebra, fitting, and optimization. No prior coding knowledge is required.